methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate

C32H35NO13 — CID 71315397

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc3ccnc(Cc4ccc(OC)c(OC)c4)c3cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H35NO13/c1-16(34)42-27-28(43-17(2)35)30(44-18(3)36)32(46-29(27)31(37)41-7)45-26-14-20-10-11-33-22(21(20)15-25(26)40-6)12-19-8-9-23(38-4)24(13-19)39-5/h8-11,13-15,27-30,32H,12H2,1-7H3/t27-,28-,29-,30+,32+/m0/s1
InChIKeyZWGPYACNADIBPB-SIKAAIQYSA-N
MW641.63 g/mol
LogP2.92
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate (PubChem CID 71315397) has the molecular formula C32H35NO13 and a molecular weight of 641.63 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
PubChem CID71315397
Molecular FormulaC32H35NO13
Molecular Weight641.63 g/mol
Exact Mass641.21
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc3ccnc(Cc4ccc(OC)c(OC)c4)c3cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H35NO13/c1-16(34)42-27-28(43-17(2)35)30(44-18(3)36)32(46-29(27)31(37)41-7)45-26-14-20-10-11-33-22(21(20)15-25(26)40-6)12-19-8-9-23(38-4)24(13-19)39-5/h8-11,13-15,27-30,32H,12H2,1-7H3/t27-,28-,29-,30+,32+/m0/s1
InChIKeyZWGPYACNADIBPB-SIKAAIQYSA-N
XLogP2.92
TPSA164.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
CID 157312849
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate (CID 71315397) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc3ccnc(Cc4ccc(OC)c(OC)c4)c3cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate?
The InChIKey is ZWGPYACNADIBPB-SIKAAIQYSA-N. The full InChI is InChI=1S/C32H35NO13/c1-16(34)42-27-28(43-17(2)35)30(44-18(3)36)32(46-29(27)31(37)41-7)45-26-14-20-10-11-33-22(21(20)15-25(26)40-6)12-19-8-9-23(38-4)24(13-19)39-5/h8-11,13-15,27-30,32H,12H2,1-7H3/t27-,28-,29-,30+,32+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate has a molecular weight of 641.63 g/mol, XLogP of 2.92, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 71315397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).